# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/03d05afa-291c-4a88-a64e-2de734a627a5/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Li8SeN2 / I4_1md (109) / materials id 973793](https://mdr.nims.go.jp/datasets/816f289c-6ebc-4577-830b-bb67f06bff80)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4_1md"  number: 109  Hall_symbol: "I 4bw -2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.494611720000000,     3.494611720000000,     4.932328885000000 ] # a  - [     3.494611720000000,    -3.494611720000000,     4.932328885000000 ] # b  - [     3.494611720000000,     3.494611720000000,    -4.932328885000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.114528100000000,  0.614528100000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.157814690000000,  0.735643200000000,  0.044871390000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.157814690000000,  0.112943300000000,  0.422171490000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.308402530000000,  0.653462250000000,  0.345059720000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.308402530000000,  0.963342810000000,  0.654940280000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.364528100000000,  0.364528100000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.403462250000000,  0.558402530000000,  0.845059720000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.485643200000000,  0.940771810000000,  0.077828510000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.485643200000000,  0.407814690000000,  0.544871390000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.536652220000000,  0.036652220000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.690771810000000,  0.735643200000000,  0.577828510000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.690771810000000,  0.112943300000000,  0.955128610000000 ]    mass: 6.941000  - symbol: Li # 13    coordinates: [  0.713342810000000,  0.558402530000000,  0.154940280000000 ]    mass: 6.941000  - symbol: Li # 14    coordinates: [  0.786652220000000,  0.786652220000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 15    coordinates: [  0.862943300000000,  0.940771810000000,  0.455128610000000 ]    mass: 6.941000  - symbol: Li # 16    coordinates: [  0.862943300000000,  0.407814690000000,  0.922171490000000 ]    mass: 6.941000  - symbol: Se # 17    coordinates: [  0.100617050000000,  0.100617050000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.850617050000000,  0.350617050000000,  0.500000000000000 ]    mass: 78.960000  - symbol: N  # 19    coordinates: [  0.018843470000000,  0.749697780000000,  0.269145690000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.480552090000000,  0.749697780000000,  0.730854310000000 ]    mass: 14.006700  - symbol: N  # 21    coordinates: [  0.499697780000000,  0.730552090000000,  0.230854310000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.499697780000000,  0.268843470000000,  0.769145690000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.143077411758924,     0.101371991133961 ] # a*  - [     0.143077411758924,     0.000000000000000,     0.101371991133961 ] # b*  - [     0.143077411758924,     0.143077411758924,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.989223440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.989223440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.864657770000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.114528100000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.311349950000000,  0.733521440000000,  0.424293250000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.188650050000000,  0.233521440000000,  0.924293250000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.345059720000000,  0.000000000000000,  0.308402530000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.654940280000000,  0.000000000000000,  0.308402530000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.364528100000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.345059720000000,  0.058402530000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.266478560000000,  0.811349950000000,  0.674293250000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.233521440000000,  0.311349950000000,  0.174293250000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.036652220000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.311349950000000,  0.266478560000000,  0.424293250000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.188650050000000,  0.766478560000000,  0.924293250000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.154940280000000,  0.558402530000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.786652220000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.266478560000000,  0.188650050000000,  0.674293250000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.233521440000000,  0.688650050000000,  0.174293250000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.614528100000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.811349950000000,  0.233521440000000,  0.924293250000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.688650050000000,  0.733521440000000,  0.424293250000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.845059720000000,  0.500000000000000,  0.808402530000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.154940280000000,  0.500000000000000,  0.808402530000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.864528100000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.000000000000000,  0.845059720000000,  0.558402530000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.766478560000000,  0.311349950000000,  0.174293250000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 25    coordinates: [  0.733521440000000,  0.811349950000000,  0.674293250000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.536652220000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 27    coordinates: [  0.811349950000000,  0.766478560000000,  0.924293250000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 28    coordinates: [  0.688650050000000,  0.266478560000000,  0.424293250000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 29    coordinates: [  0.500000000000000,  0.654940280000000,  0.058402530000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.286652220000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 31    coordinates: [  0.766478560000000,  0.688650050000000,  0.174293250000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 32    coordinates: [  0.733521440000000,  0.188650050000000,  0.674293250000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Se # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.100617050000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.350617050000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.600617050000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.850617050000000 ]    mass: 78.960000    reduced_to: 34  - symbol: N  # 37    coordinates: [  0.500000000000000,  0.769145690000000,  0.249697780000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.500000000000000,  0.230854310000000,  0.249697780000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.230854310000000,  0.000000000000000,  0.499697780000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.269145690000000,  0.500000000000000,  0.999697780000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.000000000000000,  0.269145690000000,  0.749697780000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 42    coordinates: [  0.000000000000000,  0.730854310000000,  0.749697780000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 43    coordinates: [  0.730854310000000,  0.500000000000000,  0.999697780000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 44    coordinates: [  0.769145690000000,  0.000000000000000,  0.499697780000000 ]    mass: 14.006700    reduced_to: 40supercell:  lattice:  - [     6.989223440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.989223440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.864657770000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.114528100000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.311349950000000,  0.733521440000000,  0.424293250000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.188650050000000,  0.233521440000000,  0.924293250000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.345059720000000,  0.000000000000000,  0.308402530000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.654940280000000,  0.000000000000000,  0.308402530000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.364528100000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.345059720000000,  0.058402530000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.266478560000000,  0.811349950000000,  0.674293250000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.233521440000000,  0.311349950000000,  0.174293250000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.036652220000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.311349950000000,  0.266478560000000,  0.424293250000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.188650050000000,  0.766478560000000,  0.924293250000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.154940280000000,  0.558402530000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.786652220000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.266478560000000,  0.188650050000000,  0.674293250000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.233521440000000,  0.688650050000000,  0.174293250000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.614528100000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.811349950000000,  0.233521440000000,  0.924293250000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.688650050000000,  0.733521440000000,  0.424293250000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.845059720000000,  0.500000000000000,  0.808402530000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.154940280000000,  0.500000000000000,  0.808402530000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.864528100000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.000000000000000,  0.845059720000000,  0.558402530000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.766478560000000,  0.311349950000000,  0.174293250000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 25    coordinates: [  0.733521440000000,  0.811349950000000,  0.674293250000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.536652220000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 27    coordinates: [  0.811349950000000,  0.766478560000000,  0.924293250000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 28    coordinates: [  0.688650050000000,  0.266478560000000,  0.424293250000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 29    coordinates: [  0.500000000000000,  0.654940280000000,  0.058402530000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.286652220000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 31    coordinates: [  0.766478560000000,  0.688650050000000,  0.174293250000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 32    coordinates: [  0.733521440000000,  0.188650050000000,  0.674293250000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Se # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.100617050000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.350617050000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.600617050000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.850617050000000 ]    mass: 78.960000    reduced_to: 34  - symbol: N  # 37    coordinates: [  0.500000000000000,  0.769145690000000,  0.249697780000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.500000000000000,  0.230854310000000,  0.249697780000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.230854310000000,  0.000000000000000,  0.499697780000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.269145690000000,  0.500000000000000,  0.999697780000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.000000000000000,  0.269145690000000,  0.749697780000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 42    coordinates: [  0.000000000000000,  0.730854310000000,  0.749697780000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 43    coordinates: [  0.730854310000000,  0.500000000000000,  0.999697780000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 44    coordinates: [  0.769145690000000,  0.000000000000000,  0.499697780000000 ]    mass: 14.006700    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[   0.0014284200000000,  0.0024374500000000, -0.0010154400000000 ]  - [   0.0000053300000000,  0.0000000000000000, -0.0000070500000000 ]  - [   0.0007386600000000,  0.0004877200000000, -0.0008334200000000 ]  - [   0.0001854400000000, -0.0002033800000000,  0.0001478000000000 ]  - [   0.0000963800000000,  0.0000000000000000, -0.0001024300000000 ]  - [   0.0000333900000000,  0.0000000000000000,  0.0000805500000000 ]  - [  -0.0001560100000000,  0.0000000000000000, -0.0000020400000000 ]  - [  -0.0000180800000000,  0.0000410500000000, -0.0000080700000000 ]  - [   0.0014674400000000,  0.0024631600000000,  0.0010324100000000 ]  - [  -0.0000886500000000,  0.0001390100000000,  0.0000387000000000 ]  - [   0.0001140700000000,  0.0000000000000000, -0.0000247000000000 ]  - [   0.0007386600000000, -0.0004877200000000, -0.0008334200000000 ]  - [   0.0001854400000000,  0.0002033800000000,  0.0001478000000000 ]  - [  -0.0024439400000000, -0.0000080500000000,  0.0000042900000000 ]  - [   0.0000025700000000,  0.0000000000000000, -0.0000346400000000 ]  - [   0.0014674400000000, -0.0024631600000000,  0.0010324100000000 ]  - [  -0.0000886500000000, -0.0001390100000000,  0.0000387000000000 ]  - [  -0.0075957900000000,  0.0000000000000000,  0.0000377600000000 ]  - [   0.0005176100000000,  0.0000000000000000,  0.0000281800000000 ]  - [  -0.0000049500000000,  0.0000000000000000,  0.0000377000000000 ]  - [   0.0012141400000000,  0.0000000000000000,  0.0000508100000000 ]  - [   0.0070685200000000, -0.0000120400000000,  0.0000111700000000 ]  - [   0.0070685200000000,  0.0000120400000000,  0.0000111700000000 ]  - [  -0.0000966200000000,  0.0000000000000000,  0.0006374200000000 ]  - [  -0.0001237800000000,  0.0000000000000000,  0.0000483800000000 ]  - [   0.0000119700000000,  0.0000003500000000,  0.0000135900000000 ]  - [   0.0000119700000000, -0.0000003500000000,  0.0000135900000000 ]  - [  -0.0001225000000000,  0.0000000000000000, -0.0000120200000000 ]  - [  -0.0000639800000000,  0.0000000000000000, -0.0006127200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - 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